robert-m-elder commited on
Commit
d5d763c
·
1 Parent(s): 412bfc6

added name2cas+cas2smiles lookup in case name2smiles fails

Browse files
Files changed (1) hide show
  1. ChemID.py +5 -1
ChemID.py CHANGED
@@ -83,9 +83,13 @@ def ResolveChemical(chemName, IDtype):
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  name, name_origin = name2iupac(name)
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  smiles = name2smiles(name)
 
 
 
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  if smiles:
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- cas = name2cas(name)
 
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  try:
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  mol = Chem.MolFromSmiles(smiles)
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  except:
 
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  name, name_origin = name2iupac(name)
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  smiles = name2smiles(name)
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+ if not smiles:
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+ cas = name2cas(name)
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+ smiles = cas2smiles(cas)
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  if smiles:
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+ if not cas:
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+ cas = name2cas(name)
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  try:
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  mol = Chem.MolFromSmiles(smiles)
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  except: